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BDBM50289247 (S)-2-((S)-3-Carbamoyl-2-{(S)-2-[((R)-2-ethoxycarbonylamino-3-naphthalen-2-yl-propionyl)-methyl-amino]-5-guanidino-pentanoylamino}-propionylamino)-3-methyl-butyric acid::CHEMBL421516

SMILES: CCOC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O

InChI Key: InChIKey=DTVUNGVLCHTUFC-UHCVVMIDSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50289247   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289247
PNG
((S)-2-((S)-3-Carbamoyl-2-{(S)-2-[((R)-2-ethoxycarb...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C32H46N8O8/c1-5-48-32(47)38-23(16-19-12-13-20-9-6-7-10-21(20)15-19)29(44)40(4)24(11-8-14-36-31(34)35)28(43)37-22(17-25(33)41)27(42)39-26(18(2)3)30(45)46/h6-7,9-10,12-13,15,18,22-24,26H,5,8,11,14,16-17H2,1-4H3,(H2,33,41)(H,37,43)(H,38,47)(H,39,42)(H,45,46)(H4,34,35,36)/t22-,23+,24-,26-/m0/s1
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 5.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289247
PNG
((S)-2-((S)-3-Carbamoyl-2-{(S)-2-[((R)-2-ethoxycarb...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C32H46N8O8/c1-5-48-32(47)38-23(16-19-12-13-20-9-6-7-10-21(20)15-19)29(44)40(4)24(11-8-14-36-31(34)35)28(43)37-22(17-25(33)41)27(42)39-26(18(2)3)30(45)46/h6-7,9-10,12-13,15,18,22-24,26H,5,8,11,14,16-17H2,1-4H3,(H2,33,41)(H,37,43)(H,38,47)(H,39,42)(H,45,46)(H4,34,35,36)/t22-,23+,24-,26-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
More data for this
Ligand-Target Pair